1-(4-bromo-2-chlorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid

C12H13BrClNO4S — CID 63145980

IUPAC1-(4-bromo-2-chlorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(S(=O)(=O)c2ccc(Br)cc2Cl)C1
InChIInChI=1S/C12H13BrClNO4S/c1-12(11(16)17)4-5-15(7-12)20(18,19)10-3-2-8(13)6-9(10)14/h2-3,6H,4-5,7H2,1H3,(H,16,17)
InChIKeyGHAMWDYERSYENF-UHFFFAOYSA-N
MW382.66 g/mol
LogP2.59
Rot. Bonds3

About 1-(4-bromo-2-chlorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid

1-(4-bromo-2-chlorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 63145980) has the molecular formula C12H13BrClNO4S and a molecular weight of 382.66 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
PubChem CID63145980
Molecular FormulaC12H13BrClNO4S
Molecular Weight382.66 g/mol
Exact Mass380.94
IUPAC Name1-(4-bromo-2-chlorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(S(=O)(=O)c2ccc(Br)cc2Cl)C1
InChIInChI=1S/C12H13BrClNO4S/c1-12(11(16)17)4-5-15(7-12)20(18,19)10-3-2-8(13)6-9(10)14/h2-3,6H,4-5,7H2,1H3,(H,16,17)
InChIKeyGHAMWDYERSYENF-UHFFFAOYSA-N
XLogP2.59
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.66
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-bromo-2-methoxyphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 63145982
1-(3-chloro-2-methylphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 63149607
1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 80577462
1-(2-chloro-5-cyanophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 80698228
(3S)-1-(3-chloro-2-cyanophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 129467290
1-(2,5-difluorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 63146157
1-(2-chloro-4-methylphenyl)sulfonyl-3-methoxypyrrolidine-3-carboxylic acid
CID 146136512
1-(2,4-dibromophenyl)sulfonyl-3-methylpyrrolidin-3-ol
CID 103871444
(3S)-1-(2-cyano-4-fluorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 129467274
3-methyl-1-(5-methylfuran-2-yl)sulfonylpyrrolidine-3-carboxylic acid
CID 122071011
1-(2,4-dimethylphenyl)sulfonyl-4-methylpiperidine-4-carboxylic acid
CID 63123877
1-(4-bromo-2-chlorophenyl)sulfonyl-4-ethylpiperazine
CID 7975709

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(4-bromo-2-chlorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid (CID 63145980) is 1-(4-bromo-2-chlorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(4-bromo-2-chlorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(S(=O)(=O)c2ccc(Br)cc2Cl)C1.
What is the InChIKey of 1-(4-bromo-2-chlorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is GHAMWDYERSYENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClNO4S/c1-12(11(16)17)4-5-15(7-12)20(18,19)10-3-2-8(13)6-9(10)14/h2-3,6H,4-5,7H2,1H3,(H,16,17).
What are the key properties of 1-(4-bromo-2-chlorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid?
1-(4-bromo-2-chlorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 382.66 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chlorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63145980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).